ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

52915511

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[2-(difluoromethylsulfanyl)anilino]-2-oxo-ethyl]adamantane-1-carboxamide N-[2-[2-(difluoromethylsulfanyl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.80	8.35	-8.99	2	4	0	58	394.487	6	↓ MOL2 SDF SMILES Flexibase

17975279

Analogs

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Popular Name: (5S,7R)-3-chloro-N-[2-[(5-chloro-2-methoxy-phenyl)amino]-2-oxo-ethyl]-N-methyl-adamantane-1-carboxam (5S,7R)-3-chloro-N-[2-[(5-chloro…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.55	9.14	-16.19	1	5	0	59	425.356	5	↓ MOL2 SDF SMILES Flexibase

36101742

Analogs

5703945

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-anilino-2-oxo-ethyl)adamantane-1-carboxamide N-(2-anilino-2-oxo-ethyl)adamant…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.86	6.94	-8.52	2	4	0	58	312.413	4	↓ MOL2 SDF SMILES Flexibase

22688914

Analogs

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Popular Name: N-[2-[(4-carbamoylphenyl)amino]-2-oxo-ethyl]adamantane-1-carboxamide N-[2-[(4-carbamoylphenyl)amino]-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.68	3.63	-16.77	4	6	0	101	355.438	5	↓ MOL2 SDF SMILES Flexibase

22689279

Analogs

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Popular Name: N-[2-[(4-iodophenyl)amino]-2-oxo-ethyl]adamantane-1-carboxamide N-[2-[(4-iodophenyl)amino]-2-oxo…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.94	7.97	-9.87	2	4	0	58	438.309	4	↓ MOL2 SDF SMILES Flexibase

22696657

Analogs

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Popular Name: N-[2-[(3-bromophenyl)amino]-2-oxo-ethyl]adamantane-1-carboxamide N-[2-[(3-bromophenyl)amino]-2-ox…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.64	7.51	-11.14	2	4	0	58	391.309	4	↓ MOL2 SDF SMILES Flexibase

13010170

Analogs

8074259

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-methyl-2-oxo-2-[[4-(trifluoromethoxy)phenyl]amino]ethyl]adamantane-1-carboxamide N-[(1R)-1-methyl-2-oxo-2-[[4-(tr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.79	7.55	-9.45	2	5	0	67	410.436	6	↓ MOL2 SDF SMILES Flexibase

22994256

Analogs

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Popular Name: N-[2-[(2-methoxy-5-methyl-phenyl)amino]-2-oxo-ethyl]adamantane-1-carboxamide N-[2-[(2-methoxy-5-methyl-phenyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.29	6.99	-9.72	2	5	0	67	356.466	5	↓ MOL2 SDF SMILES Flexibase

23039445

Analogs

4345552

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(4-fluorophenyl)amino]-2-oxo-ethyl]-N-methyl-adamantane-1-carboxamide N-[2-[(4-fluorophenyl)amino]-2-o…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.94	8.79	-17.07	1	4	0	49	344.43	4	↓ MOL2 SDF SMILES Flexibase

57287753

Analogs

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Popular Name: N-[2-oxo-2-(2-propoxyanilino)ethyl]adamantane-1-carboxamide N-[2-oxo-2-(2-propoxyanilino)eth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.74	8.11	-7.91	2	5	0	67	370.493	7	↓ MOL2 SDF SMILES Flexibase

57993460

Analogs

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Popular Name: N-[2-[3-(ethylcarbamoyl)anilino]-2-oxo-ethyl]adamantane-1-carboxamide N-[2-[3-(ethylcarbamoyl)anilino]…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.40	6.06	-17.83	3	6	0	87	383.492	6	↓ MOL2 SDF SMILES Flexibase

58324773

Analogs

4345552

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(N-ethyl-4-fluoro-anilino)-2-oxo-ethyl]adamantane-1-carboxamide N-[2-(N-ethyl-4-fluoro-anilino)-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.27	9.52	-8.16	1	4	0	49	358.457	5	↓ MOL2 SDF SMILES Flexibase

14014153

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,7R)-3-chloro-N-[2-[(4-fluorophenyl)amino]-2-oxo-ethyl]adamantane-1-carboxamide (5S,7R)-3-chloro-N-[2-[(4-fluoro…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.13	7.4	-12.32	2	4	0	58	364.848	4	↓ MOL2 SDF SMILES Flexibase

14239715

Analogs

14239718

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[(3-acetamidophenyl)carbamoyl]-2-methyl-propyl]adamantane-1-carboxamide N-[(1R)-1-[(3-acetamidophenyl)ca…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.79	8.14	-12.93	3	6	0	87	411.546	6	↓ MOL2 SDF SMILES Flexibase

14239718

Analogs

14239715

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[(3-acetamidophenyl)carbamoyl]-2-methyl-propyl]adamantane-1-carboxamide N-[(1S)-1-[(3-acetamidophenyl)ca…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.79	8.08	-13.76	3	6	0	87	411.546	6	↓ MOL2 SDF SMILES Flexibase

14796254

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[(2,5-difluorophenyl)carbamoyl]-2-methyl-propyl]adamantane-1-carboxamide N-[(1R)-1-[(2,5-difluorophenyl)c…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.85	9.46	-6.92	2	4	0	58	390.474	5	↓ MOL2 SDF SMILES Flexibase

14796255

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[(2,5-difluorophenyl)carbamoyl]-2-methyl-propyl]adamantane-1-carboxamide N-[(1S)-1-[(2,5-difluorophenyl)c…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.85	9.38	-6.35	2	4	0	58	390.474	5	↓ MOL2 SDF SMILES Flexibase

14797011

Analogs

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Popular Name: N-[(1S)-1-[(3,4-dimethoxyphenyl)carbamoyl]-2-methyl-propyl]adamantane-1-carboxamide N-[(1S)-1-[(3,4-dimethoxyphenyl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.25	8.45	-9.88	2	6	0	77	414.546	7	↓ MOL2 SDF SMILES Flexibase

14797012

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[(3,4-dimethoxyphenyl)carbamoyl]-2-methyl-propyl]adamantane-1-carboxamide N-[(1R)-1-[(3,4-dimethoxyphenyl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.25	8.41	-9.65	2	6	0	77	414.546	7	↓ MOL2 SDF SMILES Flexibase

69667651

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[2-(difluoromethoxy)anilino]-2-oxo-ethyl]adamantane-1-carboxamide N-[2-[2-(difluoromethoxy)anilino…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.42	6.65	-9.98	2	5	0	67	378.419	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 35050
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 35050 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=35050&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "35050"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results